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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 331.3
BDBM21690
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Wt: 118.0
BDBM50274515
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Wt: 137.1
BDBM50336507
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Wt: 228.6
BDBM50351198
Wt: 287.1
BDBM50351199
Wt: 215.2
BDBM50351200
Wt: 263.2
BDBM50351201
Wt: 331.2
BDBM50351202
Wt: 420.3
BDBM50351203
Wt: 432.4
BDBM50351204
Wt: 452.4
BDBM50351205
Wt: 490.4
BDBM50351206
Wt: 273.0
BDBM50351207
Wt: 312.6
BDBM233187
Wt: 358.1
BDBM233188
Displayed 1 to 15 (of 32 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 76 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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0.654n/an/an/an/an/an/an/an/a



ETH Zurich (Swiss Federal Institute of Technology)

Curated by ChEMBL


Assay Description
Binding affinity to rat cerebral cortex histamine H3 receptor


Bioorg Med Chem 20: 2889-96 (2012)


Article DOI: 10.1016/j.bmc.2012.03.024
BindingDB Entry DOI: 10.7270/Q2JQ1258
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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1n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis dihydrofolate reductase


Antimicrob Agents Chemother 54: 3776-82 (2010)


Article DOI: 10.1128/AAC.00453-10
BindingDB Entry DOI: 10.7270/Q2F47PFS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2C19 evaluated using Tolbutamide


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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3.60E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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5.60E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by formation of 6-hydroxywarfarin


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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6.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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1.70E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2C8 measured by paclitaxel hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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3.74E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity was measured for the supercoiling activity of DNA gyrase isolated from Escherichia coli K-12 C600.


Citation and Details

Article DOI: 10.1021/jm00079a011
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against DNA gyrase from Escherichia coli H560


J Med Chem 48: 1229-36 (2005)


Article DOI: 10.1021/jm0401356
BindingDB Entry DOI: 10.7270/Q23B61N6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of the gyrase mediated cleavage of supercoiled DNA


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351206
PNG
(CHEMBL1818383)
Show SMILES COc1c2n(cc(C(O)=O)c([O-])c2cc(F)c1=[N+]1C(C)CN(CC1C)C(=O)CC[N+]([O-])=O)C1CC1
Show InChI InChI=1S/C23H27FN4O7/c1-12-9-25(18(29)6-7-27(33)34)10-13(2)28(12)20-17(24)8-15-19(22(20)35-3)26(14-4-5-14)11-16(21(15)30)23(31)32/h8,11-14H,4-7,9-10H2,1-3H3,(H,31,32)
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n/an/a 100n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351204
PNG
(CHEMBL1818381)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(c(F)cc2c1[O-])=[N+]1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C20H21FN4O6/c21-15-9-13-16(24(12-1-2-12)11-14(19(13)27)20(28)29)10-17(15)22-5-7-23(8-6-22)18(26)3-4-25(30)31/h9-12H,1-8H2,(H,28,29)
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n/an/a 120n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 150n/an/an/an/an/an/a



Medical University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis


Eur J Med Chem 97: 94-103 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.058
BindingDB Entry DOI: 10.7270/Q2ZG6TZW
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 200n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase assessed as supercoiled plasmid DNA formation after 30 mins by electrophoretic analysis


J Med Chem 57: 8398-420 (2014)


Article DOI: 10.1021/jm500853v
BindingDB Entry DOI: 10.7270/Q25M679K
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli gyrase


J Med Chem 49: 6435-8 (2006)


Article DOI: 10.1021/jm060505l
BindingDB Entry DOI: 10.7270/Q21N80RC
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351203
PNG
(CHEMBL1818380)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C19H21FN4O6/c1-2-21-11-13(19(27)28)18(26)12-9-14(20)16(10-15(12)21)22-5-7-23(8-6-22)17(25)3-4-24(29)30/h9-11H,2-8H2,1H3,(H,27,28)
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n/an/a 200n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 270n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 300n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922


J Med Chem 49: 39-42 (2006)


Article DOI: 10.1021/jm051066d
BindingDB Entry DOI: 10.7270/Q24B30W3
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 300n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of reconstituted Escherichia coli DNA gyrase subunit AB assessed as reduction of DNA supercoiling activity using pBR322 DNA substrate


Antimicrob Agents Chemother 52: 1382-90 (2008)


Article DOI: 10.1128/AAC.01551-07
BindingDB Entry DOI: 10.7270/Q2348KKM
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 300n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type Escherichia coli gyrase


Bioorg Med Chem Lett 16: 1272-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.065
BindingDB Entry DOI: 10.7270/Q22R3R76
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 500n/an/an/an/an/an/a



Morphochem AG

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase


Bioorg Med Chem Lett 13: 4229-33 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.028
BindingDB Entry DOI: 10.7270/Q2GX49Z2
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 905n/an/an/an/an/an/a



Sterling-Winthrop Research Institute

Curated by ChEMBL


Assay Description
Gyrase inhibitory activity against Escherichia coli


J Med Chem 31: 1694-7 (1988)


Article DOI: 10.1021/jm00117a005
More data for this
Ligand-Target Pair
Topoisomerase IV subunit A


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4


Bioorg Med Chem Lett 16: 1272-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.065
BindingDB Entry DOI: 10.7270/Q22R3R76
More data for this
Ligand-Target Pair
Topoisomerase IV subunit A


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4


Bioorg Med Chem Lett 16: 1277-81 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.064
BindingDB Entry DOI: 10.7270/Q26D5SKN
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351205
PNG
(CHEMBL1818382)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CC3C)C(=O)CC[N+]([O-])=O)c(F)c12
Show InChI InChI=1S/C20H22F2N4O6/c1-3-23-10-13(20(29)30)19(28)12-8-14(21)18(16(22)17(12)23)25-7-6-24(9-11(25)2)15(27)4-5-26(31)32/h8,10-11H,3-7,9H2,1-2H3,(H,29,30)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Bacillus subtilis)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.70E+3n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
Topoisomerase IV subunit A


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213


J Med Chem 49: 39-42 (2006)


Article DOI: 10.1021/jm051066d
BindingDB Entry DOI: 10.7270/Q24B30W3
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO


ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
MymA


(Mycobacterium tuberculosis)
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Miranda House



Assay Description
Inhibition of MymA activity by INH was checked using different concentrations (012 μm) of INH, 100 μm of trimeth- ylamine and 5 mg of MymA...


Chem Biol Drug Des 89: 152-160 (2017)


Article DOI: 10.1111/cbdd.12840
BindingDB Entry DOI: 10.7270/Q2416VWG
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO (unknown origin)


ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
DNA Gyrase


(Bacillus subtilis)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 6.30E+3n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
Topoisomerase IV


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr


J Med Chem 56: 7396-415 (2013)


Article DOI: 10.1021/jm400963y
BindingDB Entry DOI: 10.7270/Q2HT2QRV
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase


J Nat Prod 74: 1805-11 (2011)


Article DOI: 10.1021/np200492k
BindingDB Entry DOI: 10.7270/Q2C53M7G
More data for this
Ligand-Target Pair
UvrD helicase (PfUDN)


(Plasmodium falciparum)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 9.90E+3n/an/an/an/a8.037



International Centre for Genetic Engineering and Biotechnology



Assay Description
The hydrolysis of ATP catalyzed by PfUDN was assayed by measuring the formation of Pi from [γ-32P] ATP. The reaction mixture of 10 μl conta...


BMC Biochem 15: 9 (2014)


Article DOI: 10.1186/1471-2091-15-9
BindingDB Entry DOI: 10.7270/Q25H7F45
More data for this
Ligand-Target Pair
DNA gyrase


(Mycobacterium tuberculosis)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute ...


US Patent US9144538 (2015)


BindingDB Entry DOI: 10.7270/Q22806DV
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...


US Patent US9138393 (2015)


BindingDB Entry DOI: 10.7270/Q2GF0S8J
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351200
PNG
(CHEMBL1818376)
Show SMILES CCN1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C9H17N3O3/c1-2-10-5-7-11(8-6-10)9(13)3-4-12(14)15/h2-8H2,1H3
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n/an/a 1.26E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 1.39E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate pheny...


Bioorg Med Chem Lett 23: 4099-101 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.051
BindingDB Entry DOI: 10.7270/Q2Z3212D
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.59E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibitory concentration against DNA-gyrase


J Med Chem 31: 503-6 (1988)


Article DOI: 10.1021/jm00398a003
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351198
PNG
(CHEMBL1818286)
Show SMILES [O-][N+](=O)CCC(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C9H9ClN2O3/c10-7-1-3-8(4-2-7)11-9(13)5-6-12(14)15/h1-4H,5-6H2,(H,11,13)
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n/an/a 2.13E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)


Bioorg Med Chem 22: 1938-47 (2014)


Article DOI: 10.1016/j.bmc.2014.01.030
BindingDB Entry DOI: 10.7270/Q2222W9G
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...


Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in mammalian cells by patch clamp method


J Med Chem 54: 3418-25 (2011)


Article DOI: 10.1021/jm2002124
BindingDB Entry DOI: 10.7270/Q2MW2J84
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351202
PNG
(CHEMBL1818378)
Show SMILES [O-][N+](=O)CCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H16F3N3O3/c15-14(16,17)11-2-1-3-12(10-11)18-6-8-19(9-7-18)13(21)4-5-20(22)23/h1-3,10H,4-9H2
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n/an/a 3.02E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351207
PNG
(CHEMBL1818287)
Show SMILES [O-][N+](=O)CCC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C9H9BrN2O3/c10-7-1-3-8(4-2-7)11-9(13)5-6-12(14)15/h1-4H,5-6H2,(H,11,13)
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n/an/a 3.25E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351199
PNG
(CHEMBL1818370)
Show SMILES Cc1cc(NC(=O)CC[N+]([O-])=O)ccc1Br
Show InChI InChI=1S/C10H11BrN2O3/c1-7-6-8(2-3-9(7)11)12-10(14)4-5-13(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)
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n/an/a 3.68E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
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